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dc.contributor.authorSANVITO, STEFANOen
dc.contributor.authorDROGHETTI, ANDREAen
dc.date.accessioned2010-06-16T14:54:55Z
dc.date.available2010-06-16T14:54:55Z
dc.date.issued2008en
dc.date.submitted2008en
dc.identifier.citationAndrea Droghetti, C.D. Pemmaraju, and Stefano Sanvito, Predicting d0 magnetism: Self-interaction correction scheme, Physical Review B, 78, 2008, 140404(R)en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/40161
dc.descriptionPUBLISHEDen
dc.description.abstractPredicting magnetism originating from 2p orbitals is a delicate problem, which depends on the subtle interplay between covalency and Hund?s coupling. Calculations based on density-functional theory and the local spin-density approximation fail in two remarkably different ways. On one hand the excessive delocalization of spin-polarized holes leads to half-metallic ground states and the expectation of room-temperature ferromagnetism. On the other hand, in some cases a magnetic ground state may not be predicted at all. We demonstrate that a simple self-interaction correction scheme modifies both these situations via an enhanced localization of the holes responsible for the magnetism and possibly Jahn-Teller distortion. In both cases the ground state becomes insulating and the magnetic coupling between the impurities becomes weak.en
dc.format.extent140404(R)en
dc.language.isoenen
dc.relation.ispartofseriesPhysical Review Ben
dc.relation.ispartofseries78en
dc.rightsYen
dc.subjectPhysicsen
dc.titlePredicting d0 magnetism: Self-interaction correction schemeen
dc.typeJournal Articleen
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/sanvitosen
dc.identifier.rssinternalid56807en
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevB.78.140404en
dc.subject.TCDThemeNanoscience & Materialsen
dc.identifier.rssurihttp://link.aps.org/doi/10.1103/PhysRevB.78.140404en


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